tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C14H25NO4 — CID 135179455

IUPACtert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(O)O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-12,16-17H,4-8H2,1-3H3/t9-,10-,11?/m1/s1
InChIKeyCKWNJDCUTPIGLI-DIOIDXFWSA-N
MW271.36 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 135179455) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID135179455
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(O)O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-12,16-17H,4-8H2,1-3H3/t9-,10-,11?/m1/s1
InChIKeyCKWNJDCUTPIGLI-DIOIDXFWSA-N
XLogP1.87
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 135179455) is tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1C(C(O)O)C[C@H]2CCCC[C@H]21.
What is the InChIKey of tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is CKWNJDCUTPIGLI-DIOIDXFWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-12,16-17H,4-8H2,1-3H3/t9-,10-,11?/m1/s1.
What are the key properties of tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 135179455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).